GENERAL INFO

Title: 000090474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 Cl 2 N 2 O 3 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2156.85400303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4902 1.0603 -0.4855 5.6127

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0627 -145.6210 -151.0824 40.0136 -7.9597 -5.1594

JOB |

Energies

Energy Value Units
SCF Done: -2156.85395747 Eh
Zero-point correction 0.272782 Eh
Thermal correction to Energy 0.294492 Eh
Thermal correction to Enthalpy 0.295436 Eh
Thermal correction to Gibbs Free Energy 0.221271 Eh
Sum of electronic and zero-point Energies -2156.581175 Eh
Sum of electronic and thermal Energies -2156.559466 Eh
Sum of electronic and thermal Enthalpies -2156.558521 Eh
Sum of electronic and thermal Free Energies -2156.632687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4628 0.9917 0.8220 5.6126

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.9567 -121.5057 -153.4628 -12.0970 2.8075 1.2355

Report data Creative Commons License
This HTML file Creative Commons License